scPDB - 4hvi entry

Protein Data Bank Entry:

PDB ID : 4hvi

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2012-11-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Tyrosine-protein kinase JAK3
ID:	JAK3_HUMAN
AC:	P52333
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.10.2

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	46.393
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.994	1137.375

% Hydrophobic	% Polar
41.54	58.46
According to VolSite

Ligand :

HET Code:	19S
Formula:	C18H23N5O2
Molecular weight:	341.408 g/mol
DrugBank ID:	-
Buried Surface Area:	68.58 %
Polar Surface area:	90.97 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
1.97336	-15.1	-4.6732

Binding mode :

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Image generated by PoseView

Protein

Binding Site

Ligand

Interaction pattern

hydrophobic (CA)

aromatic (CZ)

hydrogen bond acceptor (O)

hydrogen bond acceptor/donor (OG)

hydrogen bond donor (N)

positively ionized (NZ)

negatively ionized (OD1)

metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT

Ligand	Protein		Interaction
Atom	Atom	Residue	Distance (Å)	Angle (°)	Type
C22	CB	LEU- 828	3.58	0	Hydrophobic	false
C5	CG2	VAL- 836	3.83	0	Hydrophobic	false
C3	CD	LYS- 855	4.05	0	Hydrophobic	false
N13	O	GLU- 903	2.81	168.37	H-Bond (Ligand Donor)	false
N7	N	LEU- 905	3.11	168.7	H-Bond (Protein Donor)	false
C21	CB	CYS- 909	4.46	0	Hydrophobic	false
C24	CD2	LEU- 956	4.25	0	Hydrophobic	false
C21	CD2	LEU- 956	3.9	0	Hydrophobic	false
C24	CB	ALA- 966	4.19	0	Hydrophobic	false
C24	CB	ASP- 967	4.14	0	Hydrophobic	false